iodo-tris(4-methylphenoxy)phosphanium

C21H21IO3P+ — CID 139153583

IUPACiodo-tris(4-methylphenoxy)phosphanium
SMILESCc1ccc(O[P+](I)(Oc2ccc(C)cc2)Oc2ccc(C)cc2)cc1
InChIInChI=1S/C21H21IO3P/c1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21/h4-15H,1-3H3/q+1
InChIKeyNXFWKMFPUNKWLY-UHFFFAOYSA-N
MW479.27 g/mol
LogP7.26
Rot. Bonds6

About iodo-tris(4-methylphenoxy)phosphanium

iodo-tris(4-methylphenoxy)phosphanium (PubChem CID 139153583) has the molecular formula C21H21IO3P+ and a molecular weight of 479.27 g/mol. Its IUPAC name is iodo-tris(4-methylphenoxy)phosphanium.

Molecular Properties

Compound Nameiodo-tris(4-methylphenoxy)phosphanium
PubChem CID139153583
Molecular FormulaC21H21IO3P+
Molecular Weight479.27 g/mol
Exact Mass479.03
IUPAC Nameiodo-tris(4-methylphenoxy)phosphanium
SMILESCc1ccc(O[P+](I)(Oc2ccc(C)cc2)Oc2ccc(C)cc2)cc1
InChIInChI=1S/C21H21IO3P/c1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21/h4-15H,1-3H3/q+1
InChIKeyNXFWKMFPUNKWLY-UHFFFAOYSA-N
XLogP7.26
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.27
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-(1-iodoprop-2-enoxy)-4-methylbenzene
CID 134463501
1-methyl-4-(1,2,2,2-tetrafluoroethoxy)benzene
CID 57059060
1-methyl-4-(4-methylphenoxy)benzene;dihydrofluoride
CID 174481204
1-(113C)methoxy-4-methylbenzene
CID 166176950
N-(4-methylphenoxy)methanamine
CID 117126752
dihydroxy-(4-methylphenoxy)-phenylphosphanium
CID 174478390
ethoxy-diethyl-(4-methylphenoxy)phosphanium
CID 175002684
1-(3,3-dimethylbutan-2-yloxy)-4-methylbenzene
CID 90324406
(Z)-but-2-ene;1-methoxy-4-methylbenzene
CID 143799535
phosphane;tris(4-methylphenyl) phosphite
CID 174494653
dicyclohexyl-bis(4-methylphenoxy)phosphanium
CID 57252165
3,3-bis(4-methylphenoxy)propylphosphane
CID 155662806

Frequently Asked Questions

What is the IUPAC name of iodo-tris(4-methylphenoxy)phosphanium?
The IUPAC name of iodo-tris(4-methylphenoxy)phosphanium (CID 139153583) is iodo-tris(4-methylphenoxy)phosphanium.
What is the SMILES notation for iodo-tris(4-methylphenoxy)phosphanium?
The canonical SMILES for iodo-tris(4-methylphenoxy)phosphanium is Cc1ccc(O[P+](I)(Oc2ccc(C)cc2)Oc2ccc(C)cc2)cc1.
What is the InChIKey of iodo-tris(4-methylphenoxy)phosphanium?
The InChIKey is NXFWKMFPUNKWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21IO3P/c1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21/h4-15H,1-3H3/q+1.
What are the key properties of iodo-tris(4-methylphenoxy)phosphanium?
iodo-tris(4-methylphenoxy)phosphanium has a molecular weight of 479.27 g/mol, XLogP of 7.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iodo-tris(4-methylphenoxy)phosphanium is sourced from PubChem (CID 139153583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).